论文标题
三层六角硼硝化硼的层间移动和旋转的铁电反应
Ferroelectric response to interlayer shifting and rotations in trilayer hexagonal Boron Nitride
论文作者
论文摘要
从由不同原子组成的单层中，我们可以通过方便地堆叠多层来构建具有自发垂直极化的结构。我们使用了第一原理方法研究，并基于现代极化理论，该系统由所有可能的堆叠中的三层六角硼硝酸盐（H-BN）组成。我们为每种配置都能获得电荷在层之间的电荷传输方式及其对系统极化的影响。此外，我们研究了一个由三层组成的系统，其中一层是旋转的，我们发现两层旋转的幅度不仅与双层相比，而且还可以根据初始堆叠和旋转层进行比较，而且还可以创建各种镶嵌性极化布置，这些偏光布置与三角形或三角形的对称性组成。
From monolayers composed of different atoms, we can build structures with spontaneous vertical polarization by conveniently stacking multiple layers. We have studied, using first-principles methods and based on modern polarization theory, a system composed of three layers of hexagonal Boron-Nitride(h-BN) in all possible stackings. We obtain for each of the configurations how charge transfers between the layers and how it impacts on the polarization of the system. In addition, we studied a system of three layers, one of them rotated, and we found that not only did the magnitude of the polarization increase comparing with the bilayer but also, depending on the initial stacking and the rotated layer, we can create a variety of mosaic-like polarization arrangements, which are composed of regions with either triangular or hexagonal symmetry.
